[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C20H15ClN4O3 — CID 33494605

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cnn(Cc3ccccc3Cl)c2)c1
InChIInChI=1S/C20H15ClN4O3/c21-18-7-2-1-5-15(18)11-25-12-16(10-23-25)20(27)28-13-19(26)24-17-6-3-4-14(8-17)9-22/h1-8,10,12H,11,13H2,(H,24,26)
InChIKeyCEQPICGIHOOWBI-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.25
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 33494605) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID33494605
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cnn(Cc3ccccc3Cl)c2)c1
InChIInChI=1S/C20H15ClN4O3/c21-18-7-2-1-5-15(18)11-25-12-16(10-23-25)20(27)28-13-19(26)24-17-6-3-4-14(8-17)9-22/h1-8,10,12H,11,13H2,(H,24,26)
InChIKeyCEQPICGIHOOWBI-UHFFFAOYSA-N
XLogP3.25
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42112516
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494892
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
1-[(2-chlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]pyrazole-4-carboxamide
CID 110882308
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
1-[(2-chlorophenyl)methyl]-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 17476630
2-(4-chlorophenoxy)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19397606
[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2453296
[2-(3-cyanoanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146865

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 33494605) is [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2cnn(Cc3ccccc3Cl)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is CEQPICGIHOOWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c21-18-7-2-1-5-15(18)11-25-12-16(10-23-25)20(27)28-13-19(26)24-17-6-3-4-14(8-17)9-22/h1-8,10,12H,11,13H2,(H,24,26).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 33494605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).